N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C17H16N2O4 — CID 6255410

IUPACN-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11(12-3-6-14(21-2)7-4-12)18-19-17(20)13-5-8-15-16(9-13)23-10-22-15/h3-9H,10H2,1-2H3,(H,19,20)/b18-11-
InChIKeyPYUXEFQETJVTLE-WQRHYEAKSA-N
MW312.33 g/mol
LogP2.58
Rot. Bonds4

About N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6255410) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6255410
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H16N2O4/c1-11(12-3-6-14(21-2)7-4-12)18-19-17(20)13-5-8-15-16(9-13)23-10-22-15/h3-9H,10H2,1-2H3,(H,19,20)/b18-11-
InChIKeyPYUXEFQETJVTLE-WQRHYEAKSA-N
XLogP2.58
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 42991318
N-[(Z)-1-pyridin-4-ylethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5408947
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-ethoxybenzamide
CID 3420877
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3,4,5-trimethoxybenzamide
CID 6028855
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]naphthalene-2-carboxamide
CID 124908769
N-[(Z)-1-[4-(dimethylsulfamoyl)phenyl]ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233838
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6255410) is N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PYUXEFQETJVTLE-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(12-3-6-14(21-2)7-4-12)18-19-17(20)13-5-8-15-16(9-13)23-10-22-15/h3-9H,10H2,1-2H3,(H,19,20)/b18-11-.
What are the key properties of N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6255410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).